[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate

C39H41NO11 — CID 10941522

IUPAC[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate
SMILESCC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1cccnc1)[C@@H]2OC(C)=O
InChIInChI=1S/C39H41NO11/c1-23-19-30(48-36(45)28-17-12-18-40-21-28)33(47-25(3)42)38(22-46-24(2)41)31(49-34(43)26-13-8-6-9-14-26)20-29-32(39(23,38)51-37(29,4)5)50-35(44)27-15-10-7-11-16-27/h6-18,21,23,29-33H,19-20,22H2,1-5H3/t23-,29-,30+,31+,32-,33+,38-,39-/m1/s1
InChIKeyFOVSOBBPLQBYPS-RQSHUPDLSA-N
MW699.75 g/mol
LogP5.15
Rot. Bonds9

About [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate

[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate (PubChem CID 10941522) has the molecular formula C39H41NO11 and a molecular weight of 699.75 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate
PubChem CID10941522
Molecular FormulaC39H41NO11
Molecular Weight699.75 g/mol
Exact Mass699.27
IUPAC Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate
SMILESCC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1cccnc1)[C@@H]2OC(C)=O
InChIInChI=1S/C39H41NO11/c1-23-19-30(48-36(45)28-17-12-18-40-21-28)33(47-25(3)42)38(22-46-24(2)41)31(49-34(43)26-13-8-6-9-14-26)20-29-32(39(23,38)51-37(29,4)5)50-35(44)27-15-10-7-11-16-27/h6-18,21,23,29-33H,19-20,22H2,1-5H3/t23-,29-,30+,31+,32-,33+,38-,39-/m1/s1
InChIKeyFOVSOBBPLQBYPS-RQSHUPDLSA-N
XLogP5.15
TPSA153.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.75
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyripyropene A
CID 11828024
[(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate
CID 73347283
Wilforine
CID 3002219
[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate
CID 71560677
[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-6-(2-methylpropanoyloxymethyl)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate
CID 71602816
[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl propanoate
CID 73348800
(+)-Pyripyropene A
CID 10325960
methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21R,22R,32R,34S,35S)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,22,32,34-tetramethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate
CID 49798766
Peritassin A
CID 57392506
Triptersinin E
CID 71524358
Scutebarbatine A
CID 45110781
[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-methylbenzoate
CID 71560549

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate?
The IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate (CID 10941522) is [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate is CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1cccnc1)[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate?
The InChIKey is FOVSOBBPLQBYPS-RQSHUPDLSA-N. The full InChI is InChI=1S/C39H41NO11/c1-23-19-30(48-36(45)28-17-12-18-40-21-28)33(47-25(3)42)38(22-46-24(2)41)31(49-34(43)26-13-8-6-9-14-26)20-29-32(39(23,38)51-37(29,4)5)50-35(44)27-15-10-7-11-16-27/h6-18,21,23,29-33H,19-20,22H2,1-5H3/t23-,29-,30+,31+,32-,33+,38-,39-/m1/s1.
What are the key properties of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate?
[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate has a molecular weight of 699.75 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 10941522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).